1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine

C25H29NO2 — CID 68929138

IUPAC1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine
SMILESCC1CCCN1C1CCc2cc(C3=COC=C(C4=CC=CCC4)O3)ccc2C1
InChIInChI=1S/C25H29NO2/c1-18-6-5-13-26(18)23-12-11-20-14-22(10-9-21(20)15-23)25-17-27-16-24(28-25)19-7-3-2-4-8-19/h2-3,7,9-10,14,16-18,23H,4-6,8,11-13,15H2,1H3
InChIKeyBMOOEGWBRXAAFZ-UHFFFAOYSA-N
MW375.51 g/mol
LogP5.49
Rot. Bonds3

About 1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine

1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine (PubChem CID 68929138) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine.

Molecular Properties

Compound Name1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine
PubChem CID68929138
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine
SMILESCC1CCCN1C1CCc2cc(C3=COC=C(C4=CC=CCC4)O3)ccc2C1
InChIInChI=1S/C25H29NO2/c1-18-6-5-13-26(18)23-12-11-20-14-22(10-9-21(20)15-23)25-17-27-16-24(28-25)19-7-3-2-4-8-19/h2-3,7,9-10,14,16-18,23H,4-6,8,11-13,15H2,1H3
InChIKeyBMOOEGWBRXAAFZ-UHFFFAOYSA-N
XLogP5.49
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.51
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine?
The IUPAC name of 1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine (CID 68929138) is 1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine.
What is the SMILES notation for 1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine?
The canonical SMILES for 1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine is CC1CCCN1C1CCc2cc(C3=COC=C(C4=CC=CCC4)O3)ccc2C1.
What is the InChIKey of 1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine?
The InChIKey is BMOOEGWBRXAAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO2/c1-18-6-5-13-26(18)23-12-11-20-14-22(10-9-21(20)15-23)25-17-27-16-24(28-25)19-7-3-2-4-8-19/h2-3,7,9-10,14,16-18,23H,4-6,8,11-13,15H2,1H3.
What are the key properties of 1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine?
1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine has a molecular weight of 375.51 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine is sourced from PubChem (CID 68929138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).